5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole

C15H15N4O4S- — CID 169099435

IUPAC5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole
SMILESCOc1cc2nnn(-c3ccc(CNS(=O)[O-])cc3)c2cc1OC
InChIInChI=1S/C15H16N4O4S/c1-22-14-7-12-13(8-15(14)23-2)19(18-17-12)11-5-3-10(4-6-11)9-16-24(20)21/h3-8,16H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyNJNIRQUGZSHNQT-UHFFFAOYSA-M
MW347.38 g/mol
LogP1.32
Rot. Bonds6

About 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole

5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole (PubChem CID 169099435) has the molecular formula C15H15N4O4S- and a molecular weight of 347.38 g/mol. Its IUPAC name is 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole.

Molecular Properties

Compound Name5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole
PubChem CID169099435
Molecular FormulaC15H15N4O4S-
Molecular Weight347.38 g/mol
Exact Mass347.08
IUPAC Name5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole
SMILESCOc1cc2nnn(-c3ccc(CNS(=O)[O-])cc3)c2cc1OC
InChIInChI=1S/C15H16N4O4S/c1-22-14-7-12-13(8-15(14)23-2)19(18-17-12)11-5-3-10(4-6-11)9-16-24(20)21/h3-8,16H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyNJNIRQUGZSHNQT-UHFFFAOYSA-M
XLogP1.32
TPSA101.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole
CID 169099399
5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole
CID 155099993
6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole
CID 169099455
7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole
CID 169099430
1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole
CID 169099443
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858211
7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine
CID 155099995
[4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid
CID 174155352
N-[4-(5-methoxybenzotriazol-1-yl)phenyl]sulfonylformamide
CID 175462571
[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]methanamine
CID 22693579
1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 175194463
2-methoxy-4-(6-methoxybenzotriazol-1-yl)phenol
CID 132608233

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
The IUPAC name of 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole (CID 169099435) is 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole.
What is the SMILES notation for 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
The canonical SMILES for 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole is COc1cc2nnn(-c3ccc(CNS(=O)[O-])cc3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
The InChIKey is NJNIRQUGZSHNQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N4O4S/c1-22-14-7-12-13(8-15(14)23-2)19(18-17-12)11-5-3-10(4-6-11)9-16-24(20)21/h3-8,16H,9H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole has a molecular weight of 347.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole is sourced from PubChem (CID 169099435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).